2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C20H24Cl2N6O2S — CID 16904804

IUPAC2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H24Cl2N6O2S/c1-12(2)31-20-26-17(23-7-9-30-3)15-11-25-28(18(15)27-20)8-6-24-19(29)14-10-13(21)4-5-16(14)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)(H,23,26,27)
InChIKeyPUKFSEHHZDPUMC-UHFFFAOYSA-N
MW483.43 g/mol
LogP4.12
Rot. Bonds10

About 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904804) has the molecular formula C20H24Cl2N6O2S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16904804
Molecular FormulaC20H24Cl2N6O2S
Molecular Weight483.43 g/mol
Exact Mass482.11
IUPAC Name2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H24Cl2N6O2S/c1-12(2)31-20-26-17(23-7-9-30-3)15-11-25-28(18(15)27-20)8-6-24-19(29)14-10-13(21)4-5-16(14)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)(H,23,26,27)
InChIKeyPUKFSEHHZDPUMC-UHFFFAOYSA-N
XLogP4.12
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904883
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 16904770
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901121
3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16904768
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16904771
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16904845
5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904509
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904846
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 16904852
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904383
2-ethylsulfanyl-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902524

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904804) is 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is PUKFSEHHZDPUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2S/c1-12(2)31-20-26-17(23-7-9-30-3)15-11-25-28(18(15)27-20)8-6-24-19(29)14-10-13(21)4-5-16(14)22/h4-5,10-12H,6-9H2,1-3H3,(H,24,29)(H,23,26,27).
What are the key properties of 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 483.43 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).